N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C22H21F3N8O3S — CID 58710405

IUPACN-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Nc2cnc(N(C)C)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H21F3N8O3S/c1-10(30-20(36)16-12-4-5-15(34)32-17(12)29-9-28-16)21-27-8-14(37-21)19(35)31-11-6-13(22(23,24)25)18(26-7-11)33(2)3/h6-10H,4-5H2,1-3H3,(H,30,36)(H,31,35)(H,28,29,32,34)/t10-/m1/s1
InChIKeyDFJQBPXEIGFJNN-SNVBAGLBSA-N
MW534.52 g/mol
LogP3.04
Rot. Bonds6

About N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 58710405) has the molecular formula C22H21F3N8O3S and a molecular weight of 534.52 g/mol. Its IUPAC name is N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID58710405
Molecular FormulaC22H21F3N8O3S
Molecular Weight534.52 g/mol
Exact Mass534.14
IUPAC NameN-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Nc2cnc(N(C)C)c(C(F)(F)F)c2)s1
InChIInChI=1S/C22H21F3N8O3S/c1-10(30-20(36)16-12-4-5-15(34)32-17(12)29-9-28-16)21-27-8-14(37-21)19(35)31-11-6-13(22(23,24)25)18(26-7-11)33(2)3/h6-10H,4-5H2,1-3H3,(H,30,36)(H,31,35)(H,28,29,32,34)/t10-/m1/s1
InChIKeyDFJQBPXEIGFJNN-SNVBAGLBSA-N
XLogP3.04
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 58710405) is N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Nc2cnc(N(C)C)c(C(F)(F)F)c2)s1.
What is the InChIKey of N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DFJQBPXEIGFJNN-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H21F3N8O3S/c1-10(30-20(36)16-12-4-5-15(34)32-17(12)29-9-28-16)21-27-8-14(37-21)19(35)31-11-6-13(22(23,24)25)18(26-7-11)33(2)3/h6-10H,4-5H2,1-3H3,(H,30,36)(H,31,35)(H,28,29,32,34)/t10-/m1/s1.
What are the key properties of N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 534.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]-2-[(1R)-1-[(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58710405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).